4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid

C15H20N2O3S — CID 80584030

IUPAC4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)NCC1CCCS1
InChIInChI=1S/C15H20N2O3S/c18-14(19)12-5-3-11(4-6-12)7-8-16-15(20)17-10-13-2-1-9-21-13/h3-6,13H,1-2,7-10H2,(H,18,19)(H2,16,17,20)
InChIKeySQUYNEFNSRSXHT-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.12
Rot. Bonds6

About 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid

4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid (PubChem CID 80584030) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
PubChem CID80584030
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)NCC1CCCS1
InChIInChI=1S/C15H20N2O3S/c18-14(19)12-5-3-11(4-6-12)7-8-16-15(20)17-10-13-2-1-9-21-13/h3-6,13H,1-2,7-10H2,(H,18,19)(H2,16,17,20)
InChIKeySQUYNEFNSRSXHT-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid
CID 80584029
4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid
CID 63227545
2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311171
2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325398
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
CID 113303891
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
CID 120512953
3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 80584267
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80586496
4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid
CID 119168889

Frequently Asked Questions

What is the IUPAC name of 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid (CID 80584030) is 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid is O=C(NCCc1ccc(C(=O)O)cc1)NCC1CCCS1.
What is the InChIKey of 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid?
The InChIKey is SQUYNEFNSRSXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(19)12-5-3-11(4-6-12)7-8-16-15(20)17-10-13-2-1-9-21-13/h3-6,13H,1-2,7-10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid?
4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid is sourced from PubChem (CID 80584030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).